4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid

C25H35NO6 — CID 70376298

IUPAC4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid
SMILESCc1cc(CCCOCCCCCCNCC(O)c2cc(O)cc(O)c2)ccc1C(=O)O
InChIInChI=1S/C25H35NO6/c1-18-13-19(8-9-23(18)25(30)31)7-6-12-32-11-5-3-2-4-10-26-17-24(29)20-14-21(27)16-22(28)15-20/h8-9,13-16,24,26-29H,2-7,10-12,17H2,1H3,(H,30,31)
InChIKeyQZMWOKBBKOVLEC-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.94
Rot. Bonds15

About 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid

4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid (PubChem CID 70376298) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid
PubChem CID70376298
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid
SMILESCc1cc(CCCOCCCCCCNCC(O)c2cc(O)cc(O)c2)ccc1C(=O)O
InChIInChI=1S/C25H35NO6/c1-18-13-19(8-9-23(18)25(30)31)7-6-12-32-11-5-3-2-4-10-26-17-24(29)20-14-21(27)16-22(28)15-20/h8-9,13-16,24,26-29H,2-7,10-12,17H2,1H3,(H,30,31)
InChIKeyQZMWOKBBKOVLEC-UHFFFAOYSA-N
XLogP3.94
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 146566102
bis(2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol);1-hydroxynaphthalene-2-carboxylic acid
CID 130302088
1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
CID 144984988
ethyl 4-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]pyridine-2-carboxylate
CID 19854796
2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methyl-3-pyridinyl]acetic acid
CID 19854811
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
4-hexadecyl-2-methylbenzoic acid
CID 57019926
[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] 1-hydroxynaphthalene-2-carboxylate
CID 75412131
[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate
CID 69200606
4-[2-[6-[4-(4-amino-3-(125I)iodophenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)-6-(125I)iodo(125I2)phenol
CID 177469951
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid (CID 70376298) is 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid is Cc1cc(CCCOCCCCCCNCC(O)c2cc(O)cc(O)c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid?
The InChIKey is QZMWOKBBKOVLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-18-13-19(8-9-23(18)25(30)31)7-6-12-32-11-5-3-2-4-10-26-17-24(29)20-14-21(27)16-22(28)15-20/h8-9,13-16,24,26-29H,2-7,10-12,17H2,1H3,(H,30,31).
What are the key properties of 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid?
4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid has a molecular weight of 445.56 g/mol, XLogP of 3.94, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl]-2-methylbenzoic acid is sourced from PubChem (CID 70376298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).